1. ICAT + Information Model Brian Matthews Scientific Information Group E-Science Centre STFC Rutherford Appleton Laboratory brian.matthews@stfc.ac.uk

2. Facilities Process Proposal Approval Scheduling Experiment Data storage Record Publication Scientist submits application for beamtime Facility committee approves application Facility registers, trains, and schedules scientist’s visit Scientists visits, facility run’s experiment Subsequent publication registered with facility Raw data filtered, and stored Data analysis Tools for processing made available

3. Investigation PublicationKeywordTopic SampleSample ParameterDataset Dataset Parameter Datafile Datafile Parameter Investigator Related Datafile Parameter Authorisation Core Scientific Metadata Model (CSMD) The Core Metadata model forms the information model for ICAT. Designed to describe facilities based experiments in Structural Science.

4. RDBMS Web Services API ICAT API Command Line Tools Glassfish / JBOSS JavaC++Fortran Data Storage/ Delivery System Single Sign On User Database System Proposal System Publication System e-Science Services Software Repository ICAT Deployment

6. I2S2: Methodology Mapping across organisational infrastructures Proposals Once awarded beamtime at ISIS, an entry will be created in ICAT that describes your proposed experiment. Experiment Data collected from your experiment will be indexed by ICAT (with additional experimental conditions) and made available to your experimental team Analysed Data You will have the capability to upload any desired analysed data and associate it with your experiments. Publication Using ICAT you will also be able to associate publications to your experiment and even reference data from your publications. B-lactoglobulin protein interfacial structure Example ISIS Proposal GEM – High intensity, high resolution neutron diffractometer H2-(zeolite) vibrational frequencies vs polarising potential of cations Home Institution Central Facility

7. Earth Sciences: typical workflow Martin Dove & Erica Yang

8. CSMD: an established starting point Investigation PublicationKeywordTopic Sample Sample Parameter Dataset Dataset Parameter Datafile Datafile Parameter Investigator Related Datafile Parameter Authorisation CSMD: Core Scientific MetaData model Designed to describe facilities based experiments in Structural Science Forms the information model for ICAT, a production data management infrastructure employed by STFC Forms the basis for extensions: - To derived data - To laboratory based science - To secondary analysis data - To preservation information - To publication data

9. CSMD- Core A Core CSMD – Taking out a lot of the facility specific stuff – A simple model of datasets

11. I2S2-IM : Core Layer These are entities which are in the CSMD extended with the software execution to accept relationships between data sets Working with ORE-CHEM

12. Software execution

13. Model with Data Derivation Extension to the model to add an alternative Investigation activity type – Very straightforward natural extension to the model ICAT can be used almost without modification to record data derivation – Just another data generation activity